6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one

C27H30ClFN4O3S — CID 58989612

IUPAC6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2ncc(Cl)c(C(O)CN3CCCC(CNCc4cc5c(cc4F)SCC(=O)N5)C3)c2c1
InChIInChI=1S/C27H30ClFN4O3S/c1-36-18-4-5-22-19(8-18)27(20(28)12-31-22)24(34)14-33-6-2-3-16(13-33)10-30-11-17-7-23-25(9-21(17)29)37-15-26(35)32-23/h4-5,7-9,12,16,24,30,34H,2-3,6,10-11,13-15H2,1H3,(H,32,35)
InChIKeySELGJDQUFSHFKP-UHFFFAOYSA-N
MW545.08 g/mol
LogP4.62
Rot. Bonds8

About 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one

6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one (PubChem CID 58989612) has the molecular formula C27H30ClFN4O3S and a molecular weight of 545.08 g/mol. Its IUPAC name is 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
PubChem CID58989612
Molecular FormulaC27H30ClFN4O3S
Molecular Weight545.08 g/mol
Exact Mass544.17
IUPAC Name6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2ncc(Cl)c(C(O)CN3CCCC(CNCc4cc5c(cc4F)SCC(=O)N5)C3)c2c1
InChIInChI=1S/C27H30ClFN4O3S/c1-36-18-4-5-22-19(8-18)27(20(28)12-31-22)24(34)14-33-6-2-3-16(13-33)10-30-11-17-7-23-25(9-21(17)29)37-15-26(35)32-23/h4-5,7-9,12,16,24,30,34H,2-3,6,10-11,13-15H2,1H3,(H,32,35)
InChIKeySELGJDQUFSHFKP-UHFFFAOYSA-N
XLogP4.62
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.08
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)ethanol
CID 58989608
7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 59626865
ethane;7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 143437106
6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
CID 58989647
6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 69400957
7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68568040
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989635
2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603132
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468588
tert-butyl N-[[4-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]morpholin-2-yl]methyl]carbamate
CID 69441975
5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66737247

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one (CID 58989612) is 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one is COc1ccc2ncc(Cl)c(C(O)CN3CCCC(CNCc4cc5c(cc4F)SCC(=O)N5)C3)c2c1.
What is the InChIKey of 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one?
The InChIKey is SELGJDQUFSHFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3S/c1-36-18-4-5-22-19(8-18)27(20(28)12-31-22)24(34)14-33-6-2-3-16(13-33)10-30-11-17-7-23-25(9-21(17)29)37-15-26(35)32-23/h4-5,7-9,12,16,24,30,34H,2-3,6,10-11,13-15H2,1H3,(H,32,35).
What are the key properties of 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one?
6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one has a molecular weight of 545.08 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 58989612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).